ergo
basis_func_extent.h
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1 /* Ergo, version 3.8, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2019 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
4  * and Anastasia Kruchinina.
5  *
6  * This program is free software: you can redistribute it and/or modify
7  * it under the terms of the GNU General Public License as published by
8  * the Free Software Foundation, either version 3 of the License, or
9  * (at your option) any later version.
10  *
11  * This program is distributed in the hope that it will be useful,
12  * but WITHOUT ANY WARRANTY; without even the implied warranty of
13  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14  * GNU General Public License for more details.
15  *
16  * You should have received a copy of the GNU General Public License
17  * along with this program. If not, see <http://www.gnu.org/licenses/>.
18  *
19  * Primary academic reference:
20  * Ergo: An open-source program for linear-scaling electronic structure
21  * calculations,
22  * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
23  * Kruchinina,
24  * SoftwareX 7, 107 (2018),
25  * <http://dx.doi.org/10.1016/j.softx.2018.03.005>
26  *
27  * For further information about Ergo, see <http://www.ergoscf.org>.
28  */
29 
38 #ifndef BASIS_FUNC_EXTENT_HEADER
39 #define BASIS_FUNC_EXTENT_HEADER
40 
41 
42 #include "realtype.h"
43 #include "integral_info.h"
44 #include "basisinfo.h"
45 
46 
47 int
49  const BasisInfoStruct & basisInfo,
50  ergo_real* basisFuncExtentList,
51  ergo_real threshold,
52  ergo_real maxAbsDensMatElement);
53 
54 #endif
template_blas_pow
Treal template_blas_pow(Treal x, Treal y)
compute_extent_for_all_basis_funcs_2el
int compute_extent_for_all_basis_funcs_2el(const IntegralInfo &integralInfo, const BasisInfoStruct &basisInfo, ergo_real *basisFuncExtentList, ergo_real threshold, ergo_real maxAbsDensMatElement)
Definition: basis_func_extent.cc:125
BasisFuncStruct::noOfSimplePrimitives
int noOfSimplePrimitives
Definition: basisinfo.h:93
template_blas_sqrt
Treal template_blas_sqrt(Treal x)
FCAccumulator
Definition: fermi_contact.cc:47
integrals_2el_single.h
Functionality for computing a single 2-electron integral, for two given primitive Gaussian distributi...
Molecule::setFromMoleculeFile
int setFromMoleculeFile(const char *fileName, int netCharge, char **basissetFile)
Loads molecule from a given file name, assuming given net charge.
Definition: molecule.cc:409
Vector3D
A representation of Vector or point in cartesian space.
Definition: molecule.h:60
realtype.h
Definition of the main floating-point datatype used; the ergo_real type.
BasisInfoStruct::noOfBasisFuncs
int noOfBasisFuncs
Definition: basisinfo.h:120
pi.h
Constants for the number pi and some related numbers like sqrt(pi).
FCAccumulator::basisFuncValues
const ergo_real * basisFuncValues
vector of basis function values at given point in space.
Definition: fermi_contact.cc:48
DistributionSpecStruct
Definition: basisinfo.h:50
basis_func_extent.h
Code for determining extent of basis functions, for 2-electron integral evaluation.
ExponentList
Definition: exponent_list.h:56
memorymanag.h
Memory allocation/deallocation routines.
ddf_load_density
int ddf_load_density(const char *densityFileName, int noOfDensityMatrices, const IntegralInfo &integralInfo, BasisInfoStruct **basisInfo, ergo_real **densityMatrix)
Function opens fileName, fills in basisInfo (which has to be allocated and nullified),...
Definition: density_description_file.cc:1125
LOG_CAT_ERROR
#define LOG_CAT_ERROR
Definition: output.h:47
exponent_list.h
ExponentList class for keeping track of a set of unique exponents in Gaussian functions,...
get_M
static ergo_real get_M(const IntegralInfo &integralInfo, const BasisInfoStruct &basisInfo)
Definition: basis_func_extent.cc:53
ergo_real
double ergo_real
Definition: realtype.h:69
ShellSpecStruct
Definition: basisinfo.h:71
Matrix.h
BasisInfoStruct::shellList
ShellSpecStruct * shellList
Definition: basisinfo.h:119
ShellSpecStruct::centerCoords
ergo_real centerCoords[3]
Definition: basisinfo.h:76
FCAccumulator::accumulate
ergo_real accumulate(const ergo_real &dij, int i, int j) const
Definition: fermi_contact.cc:51
integrals_general.h
General functionality related to computation of integrals involving Gaussian basis functions.
BasisInfoStruct
Definition: basisinfo.h:112
Molecule::getNoOfAtoms
int getNoOfAtoms() const
Definition: molecule.h:114
Atom
Simple atom representation by its charge and cartesian coordinates.
Definition: molecule.h:51
ExponentList::noOfExponents
int noOfExponents
Definition: exponent_list.h:58
unique_exponent_struct::maxAbsCoeff
ergo_real maxAbsCoeff
Definition: exponent_list.h:51
template_blas_fabs
Treal template_blas_fabs(Treal x)
accumulate
ergo_real accumulate(int n, const ergo_real *spinMat, const Accumulator &ac)
Definition: fermi_contact.cc:59
unique_exponent_struct::exponent
ergo_real exponent
Definition: exponent_list.h:50
dft_get_orbs
void dft_get_orbs(int nvclen, ergo_real *gao, const ergo_real(*coor)[3], int nblcnt, int(*iblcks)[2], int nder, const BasisInfoStruct &bis)
Computes values of basis functions at specified points in space.
Definition: aos.cc:193
GE
static const double GE
Definition: fermi_contact.cc:38
pi
#define pi
Definition: pi.h:57
main
int main(int argc, char *argv[])
Definition: fermi_contact.cc:113
Vector3D::dist
ergo_real dist(const Vector3D &b) const
compute distance between two points.
Definition: molecule.h:77
IntegralInfo
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:94
BasisInfoStruct::noOfShells
int noOfShells
Definition: basisinfo.h:118
ExponentList::get_list_of_available_exponents
int get_list_of_available_exponents(const BasisInfoStruct &basisInfo)
Definition: exponent_list.cc:43
BasisInfoStruct::simplePrimitiveList
DistributionSpecStruct * simplePrimitiveList
Definition: basisinfo.h:123
BasisFuncStruct::simplePrimitiveIndex
int simplePrimitiveIndex
Definition: basisinfo.h:94
compute_extent_for_all_basis_funcs_2el
int compute_extent_for_all_basis_funcs_2el(const IntegralInfo &integralInfo, const BasisInfoStruct &basisInfo, ergo_real *basisFuncExtentList, ergo_real threshold, ergo_real maxAbsDensMatElement)
Definition: basis_func_extent.cc:125
Vector3D::v
ergo_real v[3]
Definition: molecule.h:61
Molecule::getAtom
const Atom & getAtom(int i) const
Definition: molecule.h:113
compute_extent_for_all_basis_funcs_core
static int compute_extent_for_all_basis_funcs_core(const BasisInfoStruct &basisInfo, ergo_real *basisFuncExtentList, ergo_real threshold, ExponentList exponentList, ergo_real M, ergo_real maxAbsDensMatElement)
Definition: basis_func_extent.cc:79
integral_info.h
Defines IntegralInfo object, providing the coefficients needed for integral evaluation.
A
#define A
template_blas_log
Treal template_blas_log(Treal x)
BasisFuncStruct
Definition: basisinfo.h:85
FCAccumulator::FCAccumulator
FCAccumulator(const ergo_real *bfs)
Definition: fermi_contact.cc:50
basisinfo.h
Code for setting up basis functions starting from shells.
BasisInfoStruct::basisFuncList
BasisFuncStruct * basisFuncList
Definition: basisinfo.h:121
LOG_AREA_INTEGRALS
#define LOG_AREA_INTEGRALS
Definition: output.h:60
JK::ExchWeights
Definition: integral_info.h:148
density_description_file.h
An interface file for writing and reading density matrices to/from a file, including basis set inform...
Atom::charge
ergo_real charge
Definition: molecule.h:52
ExponentList::list
unique_exponent_struct list[MAX_NO_OF_UNIQUE_EXPONENTS]
Definition: exponent_list.h:59
DistributionSpecStruct::coeff
ergo_real coeff
Coefficient A.
Definition: basisinfo.h:51
Molecule
Representation of a molecule as a set of nuclei and total charge.
Definition: molecule.h:87
ergo_free
void ergo_free(void *p)
Definition: memorymanag.cc:68
Atom::coords
ergo_real coords[3]
Definition: molecule.h:53
MatrixSymmetric.h
do_output
void do_output(int logCategory, int logArea, const char *format,...)
Definition: output.cc:53
DistributionSpecStruct::exponent
ergo_real exponent
exponent alfa
Definition: basisinfo.h:52
aos.h
do_2e_integral_using_symb_info
ergo_real do_2e_integral_using_symb_info(const JK::ExchWeights &CAM_params, const DistributionSpecStruct *psi1, const DistributionSpecStruct *psi2, const IntegralInfo &integralInfo)
Definition: integrals_2el_single.cc:125
computeFermiContact
int computeFermiContact(const BasisInfoStruct &bis, const ergo_real *spinDensity, const Vector3D &R, ergo_real &result)
computeFermiContact computes the Fermi contact interaction for given molecule and specified spin dens...
Definition: fermi_contact.cc:83
output.h
Functionality for writing output messages to a text file.